Compound Detail
CHEMBL58455
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Basic Information
| ChEMBL ID | CHEMBL58455 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CCUBNVSZBQUGLD-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
310.3
MW (Da)
2.00
ALogP
7
HBA
2
HBD
133.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase type 1 CHEMBL2627 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Dihydrofolate reductase CHEMBL2363 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase type 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibitory activity to dihydrofolate reductase in Escherichia coli | 2502632 |
| Dihydrofolate reductase | IC50 | = | 5700.0 | nM | 5.24 | Inhibitory activity against dihydrofolate reductase in rat liver | 2502632 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2502632 | 10.1021/jm00128a040 | Salmonella typhimurium | 1 |
| 2502632 | 10.1021/jm00128a040 | Proteus mirabilis | 1 |
| 2502632 | 10.1021/jm00128a040 | Proteus vulgaris | 1 |
| 2502632 | 10.1021/jm00128a040 | Citrobacter freundii | 1 |
| 2502632 | 10.1021/jm00128a040 | Klebsiella aerogenes | 1 |
| 2502632 | 10.1021/jm00128a040 | Klebsiella pneumoniae | 1 |
| 2502632 | 10.1021/jm00128a040 | Serratia marcescens | 1 |
| 2502632 | 10.1021/jm00128a040 | Escherichia coli | 1 |
| 2502632 | 10.1021/jm00128a040 | Shigella flexneri | 1 |
| 2502632 | 10.1021/jm00128a040 | Unchecked | 1 |
| 2502632 | 10.1021/jm00128a040 | Dihydrofolate reductase type 1 | 1 |
| 2502632 | 10.1021/jm00128a040 | Mycolicibacterium smegmatis | 1 |
| 2502632 | 10.1021/jm00128a040 | Pasteurella multocida | 1 |
| 2502632 | 10.1021/jm00128a040 | Vibrio cholerae | 1 |
| 2502632 | 10.1021/jm00128a040 | Bordetella bronchiseptica | 1 |
| 2502632 | 10.1021/jm00128a040 | Staphylococcus aureus | 1 |
| 2502632 | 10.1021/jm00128a040 | Streptococcus agalactiae | 1 |
| 2502632 | 10.1021/jm00128a040 | Enterococcus faecalis | 1 |
| 2502632 | 10.1021/jm00128a040 | Streptococcus pyogenes | 1 |
| 2502632 | 10.1021/jm00128a040 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine